3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C19H16N4O3S — CID 27844618

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 27844618) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 27844618
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• SMILES: Cc1ccc2nc(NC(=O)CCn3[nH]c(=O)c4ccccc4c3=O)sc2c1
• InChI: InChI=1S/C19H16N4O3S/c1-11-6-7-14-15(10-11)27-19(20-14)21-16(24)8-9-23-18(26)13-5-3-2-4-12(13)17(25)22-23/h2-7,10H,8-9H2,1H3,(H,22,25)(H,20,21,24)
• InChIKey: YTULHTGZZIZNCE-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 27844618) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)CCn3[nH]c(=O)c4ccccc4c3=O)sc2c1.

What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is YTULHTGZZIZNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-11-6-7-14-15(10-11)27-19(20-14)21-16(24)8-9-23-18(26)13-5-3-2-4-12(13)17(25)22-23/h2-7,10H,8-9H2,1H3,(H,22,25)(H,20,21,24).

What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 380.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 27844618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).